REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qov_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 Q N 1.492 121.293 119.800 0.002 0.000 2.061 2 Q HA 0.143 4.483 4.340 0.000 0.000 0.195 2 Q C 0.804 176.800 176.000 -0.006 0.000 0.967 2 Q CA 1.614 57.417 55.803 0.001 0.000 0.829 2 Q CB -0.124 28.612 28.738 -0.004 0.000 0.900 2 Q HN 1.053 nan 8.270 nan 0.000 0.450 3 V N -1.126 118.776 119.914 -0.020 0.000 3.825 3 V HA -0.286 3.834 4.120 0.000 0.000 0.544 3 V C -0.533 175.542 176.094 -0.032 0.000 0.684 3 V CA 0.090 62.369 62.300 -0.035 0.000 2.110 3 V CB -0.688 31.111 31.823 -0.040 0.000 2.500 3 V HN 0.131 nan 8.190 nan 0.000 0.521 4 I N 2.200 122.745 120.570 -0.041 0.000 2.493 4 I HA 0.580 4.750 4.170 0.000 0.000 0.298 4 I C 0.515 176.613 176.117 -0.032 0.000 0.998 4 I CA -0.467 60.816 61.300 -0.028 0.000 1.137 4 I CB 1.552 39.537 38.000 -0.025 0.000 1.310 4 I HN 0.711 nan 8.210 nan 0.000 0.445 5 L N 7.000 128.212 121.223 -0.017 0.000 2.466 5 L HA 0.177 4.517 4.340 0.000 0.000 0.248 5 L C 0.385 177.246 176.870 -0.015 0.000 1.240 5 L CA -0.429 54.398 54.840 -0.022 0.000 1.180 5 L CB -0.377 41.679 42.059 -0.006 0.000 1.413 5 L HN 0.525 nan 8.230 nan 0.000 0.406 6 L N 0.977 122.186 121.223 -0.024 0.000 2.821 6 L HA 0.012 4.352 4.340 0.000 0.000 0.254 6 L C 0.388 177.248 176.870 -0.017 0.000 1.151 6 L CA 1.009 55.842 54.840 -0.013 0.000 0.937 6 L CB -1.187 40.862 42.059 -0.018 0.000 1.141 6 L HN 0.595 nan 8.230 nan 0.000 0.425 7 D N -2.708 117.682 120.400 -0.017 0.000 5.084 7 D HA 0.068 4.708 4.640 0.000 0.000 0.336 7 D C 0.760 177.058 176.300 -0.002 0.000 1.840 7 D CA -0.339 53.653 54.000 -0.012 0.000 0.994 7 D CB 0.288 41.073 40.800 -0.025 0.000 1.589 7 D HN -0.194 nan 8.370 nan 0.000 0.701 8 K N -0.432 119.970 120.400 0.002 0.000 2.354 8 K HA 0.364 4.684 4.320 0.000 0.000 0.210 8 K C -0.361 176.257 176.600 0.030 0.000 1.184 8 K CA 0.806 57.104 56.287 0.018 0.000 0.880 8 K CB 0.536 33.050 32.500 0.023 0.000 1.328 8 K HN 0.211 nan 8.250 nan 0.000 0.466 9 V N 1.396 121.332 119.914 0.036 0.000 5.578 9 V HA -0.317 3.803 4.120 0.000 0.000 0.275 9 V C 0.540 176.702 176.094 0.113 0.000 0.642 9 V CA 0.670 63.013 62.300 0.073 0.000 0.613 9 V CB -3.310 28.525 31.823 0.021 0.000 0.301 9 V HN 0.642 nan 8.190 nan 0.000 0.782 10 A N 1.171 124.049 122.820 0.097 0.000 5.391 10 A HA -0.357 3.963 4.320 0.000 0.000 0.315 10 A C 0.914 178.547 177.584 0.081 0.000 1.874 10 A CA 1.957 54.049 52.037 0.091 0.000 0.714 10 A CB -1.459 17.610 19.000 0.115 0.000 1.335 10 A HN 1.515 nan 8.150 nan 0.000 0.382 11 N N 1.188 119.942 118.700 0.090 0.000 2.585 11 N HA 0.383 5.123 4.740 0.000 0.000 0.213 11 N C -0.072 175.488 175.510 0.083 0.000 1.385 11 N CA 1.281 54.376 53.050 0.074 0.000 0.871 11 N CB -0.627 37.899 38.487 0.065 0.000 1.154 11 N HN 1.181 nan 8.380 nan 0.000 0.474 12 L N -4.509 116.763 121.223 0.081 0.000 2.868 12 L HA 0.632 4.972 4.340 0.000 0.000 0.235 12 L C -0.610 176.286 176.870 0.043 0.000 0.993 12 L CA -0.966 53.915 54.840 0.068 0.000 1.070 12 L CB 0.586 42.703 42.059 0.096 0.000 1.371 12 L HN -0.058 nan 8.230 nan 0.000 0.554 13 G N -0.377 108.442 108.800 0.032 0.000 2.720 13 G HA2 0.641 4.601 3.960 0.000 0.000 0.295 13 G HA3 0.641 4.601 3.960 0.000 0.000 0.295 13 G C -0.481 174.429 174.900 0.017 0.000 1.437 13 G CA -0.258 44.854 45.100 0.019 0.000 0.886 13 G HN 0.277 nan 8.290 nan 0.000 0.509 14 S N 0.579 116.286 115.700 0.012 0.000 2.946 14 S HA 0.072 4.542 4.470 0.000 0.000 0.194 14 S C -0.026 174.582 174.600 0.012 0.000 0.773 14 S CA -0.487 57.721 58.200 0.013 0.000 1.082 14 S CB -0.109 63.100 63.200 0.015 0.000 1.393 14 S HN 1.455 nan 8.310 nan 0.000 0.551 15 L N 2.041 123.270 121.223 0.009 0.000 3.889 15 L HA -0.149 4.191 4.340 0.000 0.000 0.559 15 L C 0.612 177.495 176.870 0.022 0.000 1.138 15 L CA 2.135 56.981 54.840 0.011 0.000 0.801 15 L CB -1.733 40.332 42.059 0.010 0.000 1.241 15 L HN 0.989 nan 8.230 nan 0.000 0.787 16 G N 1.718 110.533 108.800 0.025 0.000 2.618 16 G HA2 -0.104 3.856 3.960 0.000 0.000 0.180 16 G HA3 -0.104 3.856 3.960 0.000 0.000 0.180 16 G C -0.379 174.540 174.900 0.032 0.000 1.092 16 G CA 0.016 45.140 45.100 0.041 0.000 0.856 16 G HN 0.662 nan 8.290 nan 0.000 0.496 17 D N -0.199 120.212 120.400 0.019 0.000 2.629 17 D HA 0.498 5.138 4.640 0.000 0.000 0.250 17 D C 0.087 176.393 176.300 0.010 0.000 1.126 17 D CA -0.296 53.714 54.000 0.017 0.000 0.852 17 D CB 1.231 42.040 40.800 0.015 0.000 1.335 17 D HN 0.259 nan 8.370 nan 0.000 0.518 18 Q N 3.050 122.858 119.800 0.012 0.000 2.390 18 Q HA 0.512 4.852 4.340 0.000 0.000 0.249 18 Q C -1.280 174.726 176.000 0.011 0.000 0.996 18 Q CA -0.642 55.165 55.803 0.006 0.000 0.899 18 Q CB 0.736 29.477 28.738 0.006 0.000 1.216 18 Q HN 0.386 nan 8.270 nan 0.000 0.465 19 V N 1.675 121.596 119.914 0.013 0.000 2.686 19 V HA 0.438 4.558 4.120 0.000 0.000 0.306 19 V C -0.408 175.703 176.094 0.028 0.000 1.065 19 V CA -1.275 61.039 62.300 0.022 0.000 0.894 19 V CB 1.647 33.488 31.823 0.030 0.000 1.004 19 V HN 0.826 nan 8.190 nan 0.000 0.424 20 N N 2.368 121.086 118.700 0.029 0.000 2.454 20 N HA 0.272 5.012 4.740 0.000 0.000 0.260 20 N C -0.919 174.624 175.510 0.055 0.000 1.218 20 N CA 0.482 53.553 53.050 0.034 0.000 0.904 20 N CB 1.624 40.128 38.487 0.028 0.000 1.065 20 N HN 0.946 nan 8.380 nan 0.000 0.462 21 V N 3.461 123.415 119.914 0.066 0.000 3.000 21 V HA 0.224 4.344 4.120 0.000 0.000 0.300 21 V C -1.155 175.001 176.094 0.105 0.000 1.251 21 V CA -1.065 61.301 62.300 0.111 0.000 0.972 21 V CB 1.829 33.752 31.823 0.168 0.000 1.065 21 V HN 0.631 nan 8.190 nan 0.000 0.431 22 K N 4.064 124.529 120.400 0.109 0.000 2.511 22 K HA 0.147 4.467 4.320 0.000 0.000 0.280 22 K C 1.352 178.018 176.600 0.110 0.000 1.008 22 K CA 0.700 57.040 56.287 0.087 0.000 1.050 22 K CB 0.527 33.065 32.500 0.064 0.000 0.889 22 K HN 1.007 nan 8.250 nan 0.000 0.484 23 A N 3.613 126.477 122.820 0.074 0.000 2.139 23 A HA -0.159 4.162 4.320 0.000 0.000 0.221 23 A C 2.126 179.765 177.584 0.093 0.000 1.159 23 A CA 2.104 54.182 52.037 0.069 0.000 0.662 23 A CB -0.667 18.358 19.000 0.042 0.000 0.796 23 A HN 0.816 nan 8.150 nan 0.000 0.463 24 G N -1.723 107.139 108.800 0.102 0.000 2.404 24 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 24 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 24 G C 1.503 176.526 174.900 0.204 0.000 1.174 24 G CA 1.068 46.235 45.100 0.111 0.000 0.780 24 G HN 0.481 nan 8.290 nan 0.000 0.537 25 Y N 2.009 122.347 120.300 0.062 0.000 2.333 25 Y HA 0.270 4.820 4.550 0.000 0.000 0.290 25 Y C 1.940 177.946 175.900 0.178 0.000 1.144 25 Y CA -0.024 58.145 58.100 0.114 0.000 1.228 25 Y CB -0.601 37.916 38.460 0.094 0.000 0.985 25 Y HN 0.288 nan 8.280 nan 0.000 0.542 26 A N -0.630 122.308 122.820 0.197 0.000 2.517 26 A HA 0.511 4.831 4.320 0.000 0.000 0.280 26 A C 0.613 178.245 177.584 0.080 0.000 1.353 26 A CA -0.479 51.600 52.037 0.071 0.000 0.907 26 A CB 0.316 19.334 19.000 0.029 0.000 1.495 26 A HN 0.131 nan 8.150 nan 0.000 0.506 27 R N 0.060 120.579 120.500 0.033 0.000 3.238 27 R HA -0.202 4.138 4.340 0.000 0.000 0.235 27 R C -0.060 176.275 176.300 0.058 0.000 0.921 27 R CA 1.465 57.584 56.100 0.031 0.000 0.625 27 R CB -2.073 28.243 30.300 0.026 0.000 1.028 27 R HN 0.887 nan 8.270 nan 0.000 0.478 28 N N -3.525 115.227 118.700 0.087 0.000 2.034 28 N HA -0.046 4.694 4.740 0.000 0.000 0.286 28 N C -0.035 175.613 175.510 0.230 0.000 1.316 28 N CA 0.507 53.634 53.050 0.128 0.000 0.854 28 N CB 0.285 38.850 38.487 0.130 0.000 1.582 28 N HN 0.156 nan 8.380 nan 0.000 0.719 29 F N 0.187 120.145 119.950 0.014 0.000 1.811 29 F HA 0.316 4.843 4.527 0.000 0.000 0.236 29 F C 0.611 176.363 175.800 -0.079 0.000 1.263 29 F CA -0.104 57.896 58.000 -0.001 0.000 1.261 29 F CB -0.504 38.538 39.000 0.071 0.000 2.023 29 F HN -0.216 nan 8.300 nan 0.000 0.129 30 L N 1.126 122.219 121.223 -0.216 0.000 2.082 30 L HA -0.328 4.012 4.340 0.000 0.000 0.223 30 L C 1.871 178.524 176.870 -0.362 0.000 1.086 30 L CA 2.275 56.849 54.840 -0.444 0.000 0.793 30 L CB -1.076 40.777 42.059 -0.344 0.000 0.896 30 L HN 0.310 nan 8.230 nan 0.000 0.441 31 V N -1.433 118.355 119.914 -0.210 0.000 2.450 31 V HA -0.021 4.099 4.120 0.000 0.000 0.222 31 V C -1.504 174.491 176.094 -0.164 0.000 1.102 31 V CA 0.146 62.352 62.300 -0.157 0.000 1.102 31 V CB -1.612 30.159 31.823 -0.088 0.000 0.715 31 V HN 0.178 nan 8.190 nan 0.000 0.491 32 P HA -0.093 nan 4.420 nan 0.000 0.140 32 P C 0.008 177.229 177.300 -0.133 0.000 0.817 32 P CA 1.433 64.480 63.100 -0.087 0.000 1.248 32 P CB -0.414 31.263 31.700 -0.038 0.000 1.542 33 Q N -0.592 119.122 119.800 -0.143 0.000 4.115 33 Q HA 0.046 4.386 4.340 0.000 0.000 0.212 33 Q C 1.276 177.193 176.000 -0.138 0.000 0.888 33 Q CA 0.489 56.198 55.803 -0.156 0.000 0.576 33 Q CB -0.671 27.909 28.738 -0.265 0.000 0.876 33 Q HN 0.418 nan 8.270 nan 0.000 0.528 34 G N 0.612 109.325 108.800 -0.145 0.000 2.278 34 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 34 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 34 G C 0.694 175.517 174.900 -0.128 0.000 1.000 34 G CA 0.252 45.286 45.100 -0.110 0.000 0.635 34 G HN 0.014 nan 8.290 nan 0.000 0.495 35 K N 0.990 121.274 120.400 -0.193 0.000 2.589 35 K HA 0.334 4.654 4.320 0.000 0.000 0.195 35 K C 0.985 177.483 176.600 -0.170 0.000 1.042 35 K CA 1.369 57.536 56.287 -0.199 0.000 0.940 35 K CB -0.181 32.127 32.500 -0.321 0.000 0.776 35 K HN 1.426 nan 8.250 nan 0.000 0.487 36 A N -0.503 122.226 122.820 -0.153 0.000 2.566 36 A HA 0.569 4.889 4.320 0.000 0.000 0.290 36 A C -1.623 175.906 177.584 -0.093 0.000 1.071 36 A CA -0.629 51.337 52.037 -0.118 0.000 0.658 36 A CB 1.818 20.733 19.000 -0.143 0.000 1.285 36 A HN -0.080 nan 8.150 nan 0.000 0.427 37 V N 1.117 120.986 119.914 -0.075 0.000 2.789 37 V HA 0.611 4.731 4.120 0.000 0.000 0.300 37 V C -2.929 173.123 176.094 -0.069 0.000 1.184 37 V CA -1.777 60.481 62.300 -0.071 0.000 0.930 37 V CB 2.362 34.142 31.823 -0.070 0.000 1.041 37 V HN 0.749 nan 8.190 nan 0.000 0.430 38 P HA 0.070 nan 4.420 nan 0.000 0.266 38 P C -0.262 176.995 177.300 -0.070 0.000 1.186 38 P CA 0.445 63.512 63.100 -0.056 0.000 0.767 38 P CB 0.527 32.196 31.700 -0.051 0.000 0.820 39 A N 2.433 125.219 122.820 -0.056 0.000 3.074 39 A HA 0.128 4.448 4.320 0.000 0.000 0.251 39 A C 1.143 178.689 177.584 -0.064 0.000 1.695 39 A CA 0.121 52.122 52.037 -0.060 0.000 1.343 39 A CB -1.323 17.656 19.000 -0.036 0.000 1.078 39 A HN 0.553 nan 8.150 nan 0.000 0.644 40 T N -2.210 112.293 114.554 -0.085 0.000 3.658 40 T HA 0.148 4.498 4.350 0.000 0.000 0.250 40 T C 1.015 175.662 174.700 -0.088 0.000 1.060 40 T CA 0.421 62.471 62.100 -0.083 0.000 0.962 40 T CB -0.669 68.142 68.868 -0.094 0.000 1.075 40 T HN 0.565 nan 8.240 nan 0.000 0.610 41 K N 0.614 120.972 120.400 -0.070 0.000 9.127 41 K HA -0.300 4.020 4.320 0.000 0.000 0.501 41 K C 1.324 177.898 176.600 -0.044 0.000 0.371 41 K CA 2.616 58.876 56.287 -0.045 0.000 1.951 41 K CB -1.444 31.033 32.500 -0.038 0.000 0.721 41 K HN 0.517 nan 8.250 nan 0.000 1.023 42 K N 0.704 121.048 120.400 -0.092 0.000 2.442 42 K HA -0.071 4.249 4.320 0.000 0.000 0.200 42 K C 0.781 177.291 176.600 -0.151 0.000 1.045 42 K CA 1.449 57.683 56.287 -0.087 0.000 0.937 42 K CB -0.213 32.160 32.500 -0.210 0.000 0.757 42 K HN 0.330 nan 8.250 nan 0.000 0.474 43 N N -0.180 118.325 118.700 -0.324 0.000 2.254 43 N HA 0.106 4.846 4.740 0.000 0.000 0.190 43 N C 1.212 176.448 175.510 -0.456 0.000 1.107 43 N CA 0.553 53.145 53.050 -0.764 0.000 0.869 43 N CB 0.357 38.540 38.487 -0.506 0.000 0.983 43 N HN 0.256 nan 8.380 nan 0.000 0.487 44 I N -0.945 119.557 120.570 -0.114 0.000 3.809 44 I HA 0.231 4.401 4.170 0.000 0.000 0.245 44 I C 1.653 177.849 176.117 0.131 0.000 1.119 44 I CA -0.044 61.279 61.300 0.038 0.000 1.597 44 I CB -0.277 37.730 38.000 0.013 0.000 1.605 44 I HN -0.281 nan 8.210 nan 0.000 0.441 45 E N 1.099 121.368 120.200 0.115 0.000 2.463 45 E HA -0.104 4.246 4.350 0.000 0.000 0.201 45 E C 1.268 178.031 176.600 0.271 0.000 1.045 45 E CA 1.244 57.734 56.400 0.150 0.000 0.872 45 E CB -0.227 29.541 29.700 0.113 0.000 0.797 45 E HN 0.533 nan 8.360 nan 0.000 0.538 46 F N -1.747 118.267 119.950 0.107 0.000 2.688 46 F HA 0.313 4.840 4.527 0.000 0.000 0.310 46 F C 0.401 176.477 175.800 0.460 0.000 1.098 46 F CA -0.168 57.947 58.000 0.191 0.000 1.228 46 F CB 0.550 39.634 39.000 0.140 0.000 1.042 46 F HN -0.033 nan 8.300 nan 0.000 0.557 47 F N -0.122 119.855 119.950 0.045 0.000 2.838 47 F HA 0.049 4.576 4.527 0.000 0.000 0.329 47 F C 1.973 177.759 175.800 -0.023 0.000 1.116 47 F CA -0.316 57.678 58.000 -0.009 0.000 1.155 47 F CB 0.274 39.290 39.000 0.027 0.000 1.106 47 F HN -0.056 nan 8.300 nan 0.000 0.538 48 E N 1.319 121.601 120.200 0.137 0.000 2.070 48 E HA -0.247 4.104 4.350 0.000 0.000 0.197 48 E C 1.855 178.460 176.600 0.008 0.000 1.004 48 E CA 1.838 58.277 56.400 0.065 0.000 0.805 48 E CB -0.524 29.204 29.700 0.047 0.000 0.744 48 E HN 0.324 nan 8.360 nan 0.000 0.451 49 A N 0.599 123.395 122.820 -0.040 0.000 2.178 49 A HA 0.119 4.439 4.320 0.000 0.000 0.211 49 A C 1.984 179.500 177.584 -0.114 0.000 1.157 49 A CA 0.372 52.365 52.037 -0.074 0.000 0.780 49 A CB -0.178 18.765 19.000 -0.094 0.000 0.828 49 A HN 0.015 nan 8.150 nan 0.000 0.476 50 R N -0.011 120.393 120.500 -0.160 0.000 2.341 50 R HA -0.013 4.327 4.340 0.000 0.000 0.213 50 R C 1.423 177.626 176.300 -0.162 0.000 1.082 50 R CA 1.152 57.086 56.100 -0.277 0.000 1.017 50 R CB -0.371 29.565 30.300 -0.605 0.000 0.860 50 R HN 0.637 nan 8.270 nan 0.000 0.473 51 R N -2.594 117.859 120.500 -0.079 0.000 2.383 51 R HA 0.332 4.672 4.340 0.000 0.000 0.205 51 R C 1.155 177.431 176.300 -0.040 0.000 0.875 51 R CA 0.652 56.727 56.100 -0.042 0.000 1.039 51 R CB 0.117 30.415 30.300 -0.002 0.000 1.267 51 R HN 0.016 nan 8.270 nan 0.000 0.635 52 A N 1.427 124.222 122.820 -0.042 0.000 2.291 52 A HA 0.044 4.364 4.320 0.000 0.000 0.220 52 A C 0.584 178.139 177.584 -0.048 0.000 1.262 52 A CA 0.254 52.269 52.037 -0.038 0.000 0.867 52 A CB -0.314 18.667 19.000 -0.031 0.000 0.888 52 A HN 0.204 nan 8.150 nan 0.000 0.487 53 E N -0.003 120.161 120.200 -0.060 0.000 2.303 53 E HA 0.289 4.639 4.350 0.000 0.000 0.211 53 E C 0.601 177.171 176.600 -0.050 0.000 1.223 53 E CA 0.166 56.529 56.400 -0.063 0.000 1.344 53 E CB -0.142 29.508 29.700 -0.083 0.000 1.299 53 E HN 0.813 nan 8.360 nan 0.000 0.441 54 L N -4.908 116.290 121.223 -0.041 0.000 1.645 54 L HA 0.212 4.552 4.340 0.000 0.000 0.177 54 L C 1.735 178.584 176.870 -0.034 0.000 1.266 54 L CA -0.497 54.321 54.840 -0.036 0.000 1.244 54 L CB -0.189 41.850 42.059 -0.035 0.000 2.568 54 L HN -0.170 nan 8.230 nan 0.000 0.502 55 E N 2.053 122.234 120.200 -0.032 0.000 2.038 55 E HA -0.078 4.272 4.350 0.000 0.000 0.195 55 E C 1.778 178.360 176.600 -0.029 0.000 1.000 55 E CA 2.011 58.394 56.400 -0.030 0.000 0.803 55 E CB 0.023 29.709 29.700 -0.024 0.000 0.750 55 E HN 0.604 nan 8.360 nan 0.000 0.448 56 A N 0.450 123.253 122.820 -0.028 0.000 2.423 56 A HA 0.063 4.383 4.320 0.000 0.000 0.246 56 A C 1.474 179.042 177.584 -0.027 0.000 1.278 56 A CA 0.581 52.602 52.037 -0.026 0.000 0.903 56 A CB 0.100 19.085 19.000 -0.024 0.000 0.997 56 A HN 0.168 nan 8.150 nan 0.000 0.510 57 K N -2.153 118.229 120.400 -0.030 0.000 2.665 57 K HA 0.251 4.571 4.320 0.000 0.000 0.197 57 K C 1.180 177.764 176.600 -0.027 0.000 1.463 57 K CA 0.496 56.766 56.287 -0.029 0.000 1.107 57 K CB -0.491 31.989 32.500 -0.033 0.000 1.584 57 K HN 0.040 nan 8.250 nan 0.000 0.558 58 L N 1.556 122.762 121.223 -0.029 0.000 2.109 58 L HA 0.331 4.671 4.340 0.000 0.000 0.207 58 L C 2.118 178.970 176.870 -0.031 0.000 1.086 58 L CA 1.933 56.757 54.840 -0.027 0.000 0.760 58 L CB -0.525 41.516 42.059 -0.030 0.000 0.910 58 L HN 0.344 nan 8.230 nan 0.000 0.437 59 A N -1.066 121.732 122.820 -0.037 0.000 2.259 59 A HA -0.108 4.212 4.320 0.000 0.000 0.212 59 A C 1.687 179.251 177.584 -0.034 0.000 1.178 59 A CA 1.649 53.660 52.037 -0.043 0.000 0.734 59 A CB -0.492 18.482 19.000 -0.043 0.000 0.774 59 A HN 0.682 nan 8.150 nan 0.000 0.481 60 E N -2.656 117.529 120.200 -0.025 0.000 2.568 60 E HA 0.110 4.460 4.350 0.000 0.000 0.220 60 E C 1.288 177.882 176.600 -0.011 0.000 0.869 60 E CA 0.268 56.657 56.400 -0.018 0.000 1.268 60 E CB 0.346 30.035 29.700 -0.018 0.000 1.252 60 E HN 0.196 nan 8.360 nan 0.000 0.606 61 V N 1.575 121.483 119.914 -0.010 0.000 2.719 61 V HA -0.087 4.033 4.120 0.000 0.000 0.252 61 V C 1.184 177.284 176.094 0.009 0.000 1.065 61 V CA 1.070 63.368 62.300 -0.003 0.000 1.086 61 V CB -0.034 31.785 31.823 -0.007 0.000 0.700 61 V HN 0.284 nan 8.190 nan 0.000 0.467 62 L N 0.313 121.545 121.223 0.014 0.000 2.713 62 L HA 0.398 4.738 4.340 0.000 0.000 0.245 62 L C 2.115 179.013 176.870 0.047 0.000 1.169 62 L CA 1.151 56.017 54.840 0.044 0.000 0.962 62 L CB -2.105 39.986 42.059 0.053 0.000 1.161 62 L HN 0.104 nan 8.230 nan 0.000 0.427 63 A N 0.772 123.607 122.820 0.024 0.000 1.997 63 A HA -0.164 4.156 4.320 0.000 0.000 0.221 63 A C 2.622 180.224 177.584 0.031 0.000 1.172 63 A CA 1.891 53.941 52.037 0.020 0.000 0.645 63 A CB -0.724 18.282 19.000 0.010 0.000 0.813 63 A HN 0.620 nan 8.150 nan 0.000 0.454 64 A N -0.640 122.201 122.820 0.035 0.000 1.884 64 A HA 0.104 4.424 4.320 0.000 0.000 0.219 64 A C 1.988 179.600 177.584 0.047 0.000 1.197 64 A CA 2.334 54.392 52.037 0.035 0.000 0.637 64 A CB -0.685 18.333 19.000 0.031 0.000 0.827 64 A HN 1.458 nan 8.150 nan 0.000 0.450 65 A N -0.626 122.236 122.820 0.070 0.000 2.643 65 A HA 0.316 4.636 4.320 0.000 0.000 0.295 65 A C 0.639 178.310 177.584 0.144 0.000 1.065 65 A CA 0.328 52.416 52.037 0.084 0.000 0.986 65 A CB -0.865 18.136 19.000 0.001 0.000 1.212 65 A HN 0.790 nan 8.150 nan 0.000 0.516 66 N N -0.567 118.188 118.700 0.091 0.000 2.449 66 N HA 0.334 5.074 4.740 0.000 0.000 0.191 66 N C 0.358 175.871 175.510 0.006 0.000 1.161 66 N CA 0.693 53.772 53.050 0.048 0.000 0.863 66 N CB 0.258 38.754 38.487 0.015 0.000 0.980 66 N HN 0.354 nan 8.380 nan 0.000 0.458 67 A N 0.371 123.201 122.820 0.017 0.000 2.281 67 A HA 0.202 4.522 4.320 0.000 0.000 0.234 67 A C 0.634 178.233 177.584 0.024 0.000 1.844 67 A CA -0.641 51.392 52.037 -0.007 0.000 1.812 67 A CB -0.085 18.906 19.000 -0.015 0.000 0.856 67 A HN 0.067 nan 8.150 nan 0.000 0.917 68 R N 0.341 120.873 120.500 0.053 0.000 2.189 68 R HA -0.038 4.302 4.340 0.000 0.000 0.223 68 R C 2.247 178.608 176.300 0.101 0.000 1.092 68 R CA 1.389 57.550 56.100 0.102 0.000 0.989 68 R CB -0.512 29.900 30.300 0.186 0.000 0.876 68 R HN 0.851 nan 8.270 nan 0.000 0.457 69 A N 1.816 124.680 122.820 0.073 0.000 1.927 69 A HA -0.228 4.092 4.320 0.000 0.000 0.220 69 A C 1.925 179.549 177.584 0.067 0.000 1.185 69 A CA 1.874 53.961 52.037 0.084 0.000 0.639 69 A CB -0.227 18.802 19.000 0.049 0.000 0.820 69 A HN 0.343 nan 8.150 nan 0.000 0.451 70 E N 0.171 120.396 120.200 0.042 0.000 2.014 70 E HA -0.159 4.191 4.350 0.000 0.000 0.190 70 E C 1.847 178.468 176.600 0.035 0.000 0.980 70 E CA 1.397 57.816 56.400 0.033 0.000 0.807 70 E CB -0.663 29.048 29.700 0.019 0.000 0.770 70 E HN 0.504 nan 8.360 nan 0.000 0.451 71 K N 0.814 121.235 120.400 0.035 0.000 2.113 71 K HA 0.024 4.344 4.320 0.000 0.000 0.208 71 K C 1.183 177.802 176.600 0.031 0.000 1.047 71 K CA 0.660 56.965 56.287 0.030 0.000 0.928 71 K CB -0.041 32.477 32.500 0.030 0.000 0.716 71 K HN 0.148 nan 8.250 nan 0.000 0.446 72 I N 0.311 120.914 120.570 0.054 0.000 2.418 72 I HA 0.142 4.312 4.170 0.000 0.000 0.287 72 I C -0.296 175.865 176.117 0.073 0.000 1.008 72 I CA -0.153 61.177 61.300 0.051 0.000 1.104 72 I CB 0.995 39.028 38.000 0.056 0.000 1.264 72 I HN 0.469 nan 8.210 nan 0.000 0.438 73 N N 4.694 123.424 118.700 0.049 0.000 2.535 73 N HA 0.084 4.824 4.740 0.000 0.000 0.317 73 N C -0.322 175.210 175.510 0.037 0.000 0.622 73 N CA -0.315 52.769 53.050 0.058 0.000 1.016 73 N CB 0.188 38.713 38.487 0.062 0.000 2.143 73 N HN 0.385 nan 8.380 nan 0.000 1.529 74 A N 1.454 124.290 122.820 0.027 0.000 2.736 74 A HA 0.671 4.992 4.320 0.000 0.000 0.335 74 A C 0.126 177.715 177.584 0.007 0.000 1.446 74 A CA -0.718 51.330 52.037 0.018 0.000 1.028 74 A CB -0.384 18.627 19.000 0.018 0.000 1.154 74 A HN 0.350 nan 8.150 nan 0.000 0.507 75 L N 0.236 121.459 121.223 0.001 0.000 2.719 75 L HA 0.397 4.737 4.340 0.000 0.000 0.182 75 L C 1.279 178.144 176.870 -0.009 0.000 1.940 75 L CA -0.678 54.156 54.840 -0.011 0.000 2.839 75 L CB -0.131 41.912 42.059 -0.025 0.000 2.949 75 L HN 0.471 nan 8.230 nan 0.000 0.669 76 E N 0.239 120.430 120.200 -0.015 0.000 2.335 76 E HA 0.042 4.392 4.350 0.000 0.000 0.191 76 E C -0.932 175.663 176.600 -0.008 0.000 1.150 76 E CA -0.012 56.381 56.400 -0.012 0.000 1.001 76 E CB -0.217 29.473 29.700 -0.017 0.000 1.127 76 E HN 0.525 nan 8.360 nan 0.000 0.462 77 T N -0.100 114.452 114.554 -0.003 0.000 1.803 77 T HA -0.147 4.203 4.350 0.000 0.000 0.613 77 T C 0.023 174.723 174.700 0.001 0.000 0.923 77 T CA -0.098 62.004 62.100 0.003 0.000 3.257 77 T CB -0.870 68.001 68.868 0.005 0.000 1.901 77 T HN 0.023 nan 8.240 nan 0.000 0.423 78 V N 4.466 124.382 119.914 0.002 0.000 2.450 78 V HA 0.466 4.586 4.120 0.000 0.000 0.281 78 V C 1.141 177.238 176.094 0.005 0.000 1.019 78 V CA 0.643 62.941 62.300 -0.003 0.000 1.062 78 V CB 0.569 32.390 31.823 -0.004 0.000 0.979 78 V HN 1.064 nan 8.190 nan 0.000 0.477 79 T N 2.645 117.198 114.554 -0.002 0.000 3.318 79 T HA 0.502 4.852 4.350 0.000 0.000 0.304 79 T C -0.726 173.971 174.700 -0.005 0.000 1.051 79 T CA -0.287 61.816 62.100 0.005 0.000 1.546 79 T CB -0.195 68.680 68.868 0.012 0.000 0.875 79 T HN 0.328 nan 8.240 nan 0.000 0.578 80 I N 2.420 122.979 120.570 -0.018 0.000 2.306 80 I HA 0.561 4.731 4.170 0.000 0.000 0.288 80 I C 0.668 176.776 176.117 -0.016 0.000 1.036 80 I CA -0.996 60.289 61.300 -0.025 0.000 1.221 80 I CB 1.124 39.098 38.000 -0.044 0.000 1.385 80 I HN 0.699 nan 8.210 nan 0.000 0.472 81 A N 4.369 127.189 122.820 -0.001 0.000 2.343 81 A HA 0.309 4.629 4.320 0.000 0.000 0.305 81 A C 0.678 178.270 177.584 0.013 0.000 1.308 81 A CA -0.237 51.811 52.037 0.018 0.000 0.949 81 A CB 0.102 19.117 19.000 0.025 0.000 1.148 81 A HN 0.686 nan 8.150 nan 0.000 0.545 82 S N 3.333 119.050 115.700 0.028 0.000 3.122 82 S HA 0.131 4.601 4.470 0.000 0.000 0.249 82 S C -0.283 174.360 174.600 0.072 0.000 1.334 82 S CA -0.149 58.069 58.200 0.030 0.000 1.251 82 S CB -0.651 62.571 63.200 0.036 0.000 1.034 82 S HN 0.633 nan 8.310 nan 0.000 0.478 83 K N 0.943 121.372 120.400 0.049 0.000 6.536 83 K HA -0.178 4.142 4.320 0.000 0.000 0.703 83 K C -0.364 176.476 176.600 0.400 0.000 1.892 83 K CA 0.701 57.039 56.287 0.085 0.000 1.651 83 K CB -1.507 30.860 32.500 -0.221 0.000 1.852 83 K HN 0.470 nan 8.250 nan 0.000 0.324 84 A N 2.775 125.782 122.820 0.312 0.000 2.923 84 A HA 0.629 4.949 4.320 0.000 0.000 0.343 84 A C 0.821 178.549 177.584 0.240 0.000 1.199 84 A CA 0.366 52.549 52.037 0.244 0.000 0.878 84 A CB 0.689 19.765 19.000 0.128 0.000 1.104 84 A HN 0.720 nan 8.150 nan 0.000 0.483 85 G N -0.443 108.539 108.800 0.304 0.000 3.194 85 G HA2 0.520 4.480 3.960 0.000 0.000 0.160 85 G HA3 0.520 4.480 3.960 0.000 0.000 0.160 85 G C -0.428 174.381 174.900 -0.152 0.000 1.267 85 G CA -0.029 45.176 45.100 0.175 0.000 0.962 85 G HN 0.406 nan 8.290 nan 0.000 0.612 86 D N -0.306 119.980 120.400 -0.191 0.000 2.718 86 D HA -0.136 4.504 4.640 0.000 0.000 0.242 86 D C 0.640 176.886 176.300 -0.090 0.000 1.123 86 D CA 1.376 55.261 54.000 -0.191 0.000 0.690 86 D CB -0.827 39.784 40.800 -0.315 0.000 1.059 86 D HN 0.678 nan 8.370 nan 0.000 0.429 87 E N -1.378 118.801 120.200 -0.035 0.000 3.065 87 E HA -0.220 4.130 4.350 0.000 0.000 0.277 87 E C 0.523 177.111 176.600 -0.018 0.000 1.008 87 E CA 1.862 58.252 56.400 -0.017 0.000 0.864 87 E CB -1.077 28.610 29.700 -0.022 0.000 1.439 87 E HN 1.056 nan 8.360 nan 0.000 0.445 88 G N -1.461 107.325 108.800 -0.023 0.000 2.604 88 G HA2 0.120 4.080 3.960 0.000 0.000 0.225 88 G HA3 0.120 4.080 3.960 0.000 0.000 0.225 88 G C -0.129 174.751 174.900 -0.033 0.000 1.059 88 G CA -0.052 45.039 45.100 -0.016 0.000 1.203 88 G HN 0.139 nan 8.290 nan 0.000 0.630 89 K N -0.778 119.597 120.400 -0.042 0.000 1.780 89 K HA 0.712 5.032 4.320 0.000 0.000 0.308 89 K C -0.625 175.952 176.600 -0.039 0.000 1.044 89 K CA 0.299 56.552 56.287 -0.057 0.000 0.495 89 K CB 0.056 32.492 32.500 -0.106 0.000 3.370 89 K HN 0.901 nan 8.250 nan 0.000 1.190 90 L N -1.008 120.149 121.223 -0.111 0.000 3.170 90 L HA 0.294 4.634 4.340 0.000 0.000 0.286 90 L C -0.719 176.047 176.870 -0.173 0.000 1.006 90 L CA -0.420 54.411 54.840 -0.015 0.000 0.993 90 L CB 1.189 43.285 42.059 0.061 0.000 1.549 90 L HN 0.420 nan 8.230 nan 0.000 0.387 91 F N -0.739 119.217 119.950 0.010 0.000 2.727 91 F HA 0.538 5.065 4.527 0.000 0.000 0.302 91 F C 1.039 176.844 175.800 0.008 0.000 1.107 91 F CA 0.423 58.428 58.000 0.008 0.000 1.277 91 F CB 1.007 40.010 39.000 0.006 0.000 1.079 91 F HN 0.450 nan 8.300 nan 0.000 0.594 92 G N -1.165 107.746 108.800 0.185 0.000 3.321 92 G HA2 0.584 4.544 3.960 0.000 0.000 0.169 92 G HA3 0.584 4.544 3.960 0.000 0.000 0.169 92 G C -0.978 173.971 174.900 0.080 0.000 1.153 92 G CA -0.255 44.911 45.100 0.109 0.000 1.007 92 G HN -0.062 nan 8.290 nan 0.000 0.668 93 S N -1.046 114.696 115.700 0.070 0.000 2.578 93 S HA 0.534 5.004 4.470 0.000 0.000 0.272 93 S C -1.379 173.254 174.600 0.056 0.000 1.145 93 S CA -0.600 57.643 58.200 0.071 0.000 0.835 93 S CB 1.287 64.524 63.200 0.062 0.000 1.104 93 S HN 0.564 nan 8.310 nan 0.000 0.458 94 I N 1.165 121.782 120.570 0.079 0.000 2.822 94 I HA 0.853 5.023 4.170 0.000 0.000 0.312 94 I C 1.090 177.222 176.117 0.024 0.000 1.011 94 I CA -0.339 60.951 61.300 -0.018 0.000 1.105 94 I CB 0.968 38.838 38.000 -0.216 0.000 1.291 94 I HN 0.922 nan 8.210 nan 0.000 0.474 95 G N 2.000 110.773 108.800 -0.045 0.000 3.183 95 G HA2 0.095 4.055 3.960 0.000 0.000 0.140 95 G HA3 0.095 4.055 3.960 0.000 0.000 0.140 95 G C 0.584 175.487 174.900 0.004 0.000 1.209 95 G CA 0.597 45.712 45.100 0.025 0.000 1.438 95 G HN 0.533 nan 8.290 nan 0.000 0.700 96 T N -0.507 114.056 114.554 0.015 0.000 2.739 96 T HA 0.109 4.459 4.350 0.000 0.000 0.246 96 T C 2.118 176.829 174.700 0.017 0.000 1.058 96 T CA 1.537 63.653 62.100 0.026 0.000 1.184 96 T CB -0.374 68.512 68.868 0.030 0.000 0.887 96 T HN 0.438 nan 8.240 nan 0.000 0.408 97 R N 2.119 122.624 120.500 0.009 0.000 2.235 97 R HA -0.253 4.087 4.340 0.000 0.000 0.222 97 R C 2.223 178.512 176.300 -0.019 0.000 1.095 97 R CA 2.916 59.017 56.100 0.002 0.000 0.863 97 R CB -1.012 29.287 30.300 -0.002 0.000 0.824 97 R HN 0.618 nan 8.270 nan 0.000 0.432 98 D N 0.553 120.930 120.400 -0.037 0.000 2.242 98 D HA -0.267 4.373 4.640 0.000 0.000 0.190 98 D C 1.903 178.155 176.300 -0.081 0.000 1.012 98 D CA 2.139 56.102 54.000 -0.063 0.000 0.875 98 D CB -0.481 40.270 40.800 -0.083 0.000 0.922 98 D HN 0.279 nan 8.370 nan 0.000 0.448 99 I N 1.117 121.626 120.570 -0.101 0.000 2.087 99 I HA -0.159 4.011 4.170 0.000 0.000 0.231 99 I C 2.739 178.843 176.117 -0.021 0.000 1.058 99 I CA 1.317 62.563 61.300 -0.089 0.000 1.328 99 I CB -1.550 36.399 38.000 -0.085 0.000 1.079 99 I HN 0.170 nan 8.210 nan 0.000 0.397 100 A N -0.204 122.637 122.820 0.035 0.000 1.986 100 A HA -0.242 4.078 4.320 0.000 0.000 0.220 100 A C 1.059 178.632 177.584 -0.019 0.000 1.171 100 A CA 1.684 53.767 52.037 0.076 0.000 0.640 100 A CB -0.869 18.265 19.000 0.224 0.000 0.811 100 A HN 0.504 nan 8.150 nan 0.000 0.451 101 D N -1.247 119.144 120.400 -0.016 0.000 2.500 101 D HA 0.603 5.243 4.640 0.000 0.000 0.219 101 D C 0.337 176.609 176.300 -0.048 0.000 1.137 101 D CA 0.612 54.589 54.000 -0.038 0.000 0.946 101 D CB 0.556 41.345 40.800 -0.018 0.000 1.022 101 D HN 0.177 nan 8.370 nan 0.000 0.518 102 A N 2.446 125.228 122.820 -0.063 0.000 2.548 102 A HA 0.261 4.581 4.320 0.000 0.000 0.236 102 A C -0.030 177.520 177.584 -0.056 0.000 1.246 102 A CA -0.116 51.889 52.037 -0.055 0.000 0.993 102 A CB 0.472 19.441 19.000 -0.052 0.000 1.209 102 A HN 0.328 nan 8.150 nan 0.000 0.570 103 V N -2.392 117.480 119.914 -0.070 0.000 2.495 103 V HA 0.859 4.979 4.120 0.000 0.000 0.298 103 V C 0.123 176.181 176.094 -0.059 0.000 1.031 103 V CA 0.418 62.678 62.300 -0.067 0.000 0.871 103 V CB 0.882 32.653 31.823 -0.085 0.000 0.988 103 V HN 0.339 nan 8.190 nan 0.000 0.432 104 T N 2.064 116.590 114.554 -0.046 0.000 3.853 104 T HA 0.155 4.505 4.350 0.000 0.000 0.296 104 T C 1.459 176.140 174.700 -0.031 0.000 0.928 104 T CA 1.343 63.420 62.100 -0.038 0.000 1.190 104 T CB -0.465 68.383 68.868 -0.033 0.000 1.066 104 T HN 1.148 nan 8.240 nan 0.000 0.458 105 A N 0.749 123.552 122.820 -0.029 0.000 2.235 105 A HA 0.733 5.053 4.320 0.000 0.000 0.208 105 A C 1.887 179.457 177.584 -0.024 0.000 1.172 105 A CA 1.220 53.243 52.037 -0.024 0.000 0.786 105 A CB -0.560 18.427 19.000 -0.022 0.000 0.804 105 A HN 0.877 nan 8.150 nan 0.000 0.479 106 A N -1.890 120.913 122.820 -0.028 0.000 2.460 106 A HA 0.479 4.799 4.320 0.000 0.000 0.258 106 A C 1.700 179.266 177.584 -0.030 0.000 1.300 106 A CA 0.949 52.969 52.037 -0.028 0.000 0.913 106 A CB -0.742 18.240 19.000 -0.030 0.000 1.031 106 A HN 1.636 nan 8.150 nan 0.000 0.512 107 G N -0.754 108.029 108.800 -0.030 0.000 2.708 107 G HA2 -0.318 3.642 3.960 0.000 0.000 0.229 107 G HA3 -0.318 3.642 3.960 0.000 0.000 0.229 107 G C 0.632 175.509 174.900 -0.039 0.000 1.236 107 G CA 0.280 45.362 45.100 -0.030 0.000 0.749 107 G HN 0.988 nan 8.290 nan 0.000 0.515 108 V N 0.572 120.459 119.914 -0.047 0.000 3.484 108 V HA 0.533 4.653 4.120 0.000 0.000 0.304 108 V C 0.586 176.635 176.094 -0.076 0.000 1.116 108 V CA 1.134 63.396 62.300 -0.064 0.000 1.187 108 V CB 1.196 32.975 31.823 -0.073 0.000 1.062 108 V HN 0.687 nan 8.190 nan 0.000 0.489 109 E N -0.609 119.528 120.200 -0.106 0.000 2.472 109 E HA 0.571 4.921 4.350 0.000 0.000 0.290 109 E C -1.898 174.589 176.600 -0.189 0.000 1.059 109 E CA -0.469 55.860 56.400 -0.118 0.000 0.861 109 E CB 2.226 31.882 29.700 -0.073 0.000 1.213 109 E HN 0.679 nan 8.360 nan 0.000 0.425 110 V N 0.021 119.794 119.914 -0.235 0.000 2.752 110 V HA 0.847 4.967 4.120 0.000 0.000 0.302 110 V C -0.092 175.926 176.094 -0.127 0.000 1.133 110 V CA -0.998 61.060 62.300 -0.403 0.000 0.919 110 V CB 1.414 32.596 31.823 -1.069 0.000 1.026 110 V HN 0.856 nan 8.190 nan 0.000 0.429 111 A N 3.645 126.535 122.820 0.116 0.000 2.540 111 A HA 0.429 4.749 4.320 0.000 0.000 0.239 111 A C 1.077 178.830 177.584 0.282 0.000 1.061 111 A CA 0.449 52.598 52.037 0.187 0.000 0.758 111 A CB 0.234 19.344 19.000 0.183 0.000 0.991 111 A HN 1.399 nan 8.150 nan 0.000 0.502 112 K N 1.222 121.709 120.400 0.145 0.000 2.569 112 K HA 0.104 4.424 4.320 0.000 0.000 0.193 112 K C 0.628 177.292 176.600 0.107 0.000 1.026 112 K CA 1.233 57.598 56.287 0.131 0.000 1.093 112 K CB -0.008 32.529 32.500 0.062 0.000 0.849 112 K HN 0.296 nan 8.250 nan 0.000 0.509 113 S N 0.948 116.710 115.700 0.104 0.000 2.593 113 S HA 0.065 4.535 4.470 0.000 0.000 0.217 113 S C -0.347 174.240 174.600 -0.022 0.000 0.966 113 S CA -0.113 58.109 58.200 0.035 0.000 0.914 113 S CB -0.165 63.048 63.200 0.022 0.000 0.776 113 S HN 0.326 nan 8.310 nan 0.000 0.523 114 E N 1.809 121.994 120.200 -0.025 0.000 2.182 114 E HA 0.502 4.852 4.350 0.000 0.000 0.258 114 E C -0.452 176.132 176.600 -0.026 0.000 0.879 114 E CA -0.485 55.798 56.400 -0.195 0.000 0.754 114 E CB 1.715 30.899 29.700 -0.860 0.000 1.162 114 E HN 0.151 nan 8.360 nan 0.000 0.419 115 V N 0.265 120.167 119.914 -0.021 0.000 3.182 115 V HA 0.719 4.839 4.120 0.000 0.000 0.308 115 V C -0.407 175.687 176.094 0.000 0.000 1.240 115 V CA -1.353 60.965 62.300 0.029 0.000 1.063 115 V CB 2.571 34.419 31.823 0.041 0.000 1.076 115 V HN 0.507 nan 8.190 nan 0.000 0.446 116 R N 0.707 121.217 120.500 0.016 0.000 2.674 116 R HA 0.730 5.070 4.340 0.000 0.000 0.270 116 R C -1.740 174.554 176.300 -0.010 0.000 1.492 116 R CA -0.078 56.007 56.100 -0.025 0.000 1.624 116 R CB 0.116 30.398 30.300 -0.030 0.000 1.307 116 R HN 0.864 nan 8.270 nan 0.000 0.683 117 L N 2.490 123.711 121.223 -0.003 0.000 2.541 117 L HA 0.429 4.769 4.340 0.000 0.000 0.266 117 L C -1.666 175.200 176.870 -0.007 0.000 0.966 117 L CA -1.802 53.040 54.840 0.003 0.000 0.871 117 L CB 2.383 44.469 42.059 0.045 0.000 1.232 117 L HN 0.285 nan 8.230 nan 0.000 0.408 118 P HA -0.119 nan 4.420 nan 0.000 0.214 118 P C 0.411 177.705 177.300 -0.009 0.000 1.169 118 P CA 1.667 64.754 63.100 -0.021 0.000 0.908 118 P CB 0.397 32.081 31.700 -0.027 0.000 0.791 119 N N -2.496 116.200 118.700 -0.006 0.000 2.607 119 N HA 0.362 5.102 4.740 0.000 0.000 0.207 119 N C 0.312 175.831 175.510 0.015 0.000 1.040 119 N CA 0.815 53.866 53.050 0.001 0.000 0.947 119 N CB 0.231 38.715 38.487 -0.005 0.000 1.293 119 N HN 0.221 nan 8.380 nan 0.000 0.446 120 G N -0.260 108.548 108.800 0.014 0.000 2.453 120 G HA2 -0.019 3.942 3.960 0.000 0.000 0.665 120 G HA3 -0.019 3.942 3.960 0.000 0.000 0.665 120 G C -1.321 173.590 174.900 0.020 0.000 1.411 120 G CA -1.013 44.115 45.100 0.047 0.000 0.889 120 G HN 0.067 nan 8.290 nan 0.000 0.651 121 V N 3.310 123.227 119.914 0.005 0.000 2.415 121 V HA 0.302 4.422 4.120 0.000 0.000 0.267 121 V C 1.553 177.686 176.094 0.066 0.000 1.042 121 V CA -0.120 62.130 62.300 -0.084 0.000 1.000 121 V CB 0.087 31.609 31.823 -0.502 0.000 1.015 121 V HN 0.665 nan 8.190 nan 0.000 0.478 122 L N 5.153 126.394 121.223 0.031 0.000 2.483 122 L HA 0.224 4.564 4.340 0.000 0.000 0.159 122 L C 1.282 178.187 176.870 0.057 0.000 1.273 122 L CA 0.489 55.356 54.840 0.045 0.000 2.526 122 L CB -0.307 41.763 42.059 0.019 0.000 2.598 122 L HN 0.442 nan 8.230 nan 0.000 0.766 123 R N 0.129 120.649 120.500 0.034 0.000 2.308 123 R HA 0.306 4.646 4.340 0.000 0.000 0.325 123 R C -0.750 175.563 176.300 0.023 0.000 1.161 123 R CA 0.048 56.168 56.100 0.034 0.000 1.022 123 R CB -0.151 30.154 30.300 0.008 0.000 1.091 123 R HN 0.628 nan 8.270 nan 0.000 0.497 124 T N -1.259 113.319 114.554 0.039 0.000 2.560 124 T HA 0.224 4.574 4.350 0.000 0.000 0.208 124 T C 0.664 175.390 174.700 0.043 0.000 0.757 124 T CA -0.180 61.934 62.100 0.024 0.000 1.366 124 T CB 1.129 69.996 68.868 -0.002 0.000 1.689 124 T HN 0.419 nan 8.240 nan 0.000 0.447 125 T N -0.844 113.733 114.554 0.039 0.000 3.415 125 T HA 0.233 4.583 4.350 0.000 0.000 0.275 125 T C 0.715 175.441 174.700 0.044 0.000 0.864 125 T CA 0.735 62.866 62.100 0.052 0.000 0.796 125 T CB -0.932 67.960 68.868 0.040 0.000 1.240 125 T HN 0.825 nan 8.240 nan 0.000 0.789 126 G N 1.655 110.464 108.800 0.015 0.000 2.630 126 G HA2 0.310 4.270 3.960 0.000 0.000 0.236 126 G HA3 0.310 4.270 3.960 0.000 0.000 0.236 126 G C -0.166 174.743 174.900 0.014 0.000 1.248 126 G CA -0.131 44.971 45.100 0.002 0.000 0.844 126 G HN 0.610 nan 8.290 nan 0.000 0.588 127 E N 1.113 121.324 120.200 0.020 0.000 2.757 127 E HA -0.099 4.251 4.350 0.000 0.000 0.238 127 E C 0.132 176.758 176.600 0.044 0.000 1.057 127 E CA -0.190 56.236 56.400 0.044 0.000 0.952 127 E CB -0.093 29.626 29.700 0.031 0.000 0.934 127 E HN 0.519 nan 8.360 nan 0.000 0.518 128 H N 3.982 123.060 119.070 0.014 0.000 2.852 128 H HA 0.020 4.576 4.556 0.000 0.000 0.362 128 H C -0.368 174.970 175.328 0.016 0.000 1.122 128 H CA 0.843 56.900 56.048 0.015 0.000 1.419 128 H CB 0.800 30.572 29.762 0.018 0.000 1.401 128 H HN 0.642 nan 8.280 nan 0.000 0.609 129 E N 2.349 122.617 120.200 0.114 0.000 3.117 129 E HA 0.186 4.536 4.350 0.000 0.000 0.262 129 E C -1.100 175.562 176.600 0.103 0.000 1.202 129 E CA -0.152 56.299 56.400 0.086 0.000 0.853 129 E CB 0.811 30.524 29.700 0.022 0.000 1.426 129 E HN 0.230 nan 8.360 nan 0.000 0.387 130 V N 0.979 120.982 119.914 0.149 0.000 2.446 130 V HA 0.194 4.314 4.120 0.000 0.000 0.257 130 V C 0.375 176.535 176.094 0.111 0.000 1.036 130 V CA -0.865 61.510 62.300 0.124 0.000 1.196 130 V CB 0.295 32.211 31.823 0.154 0.000 1.446 130 V HN 0.388 nan 8.190 nan 0.000 0.558 131 S N 1.644 117.401 115.700 0.095 0.000 2.631 131 S HA -0.038 4.432 4.470 0.000 0.000 0.311 131 S C -0.175 174.523 174.600 0.164 0.000 1.254 131 S CA 0.325 58.601 58.200 0.126 0.000 1.039 131 S CB 0.035 63.295 63.200 0.100 0.000 0.753 131 S HN 0.647 nan 8.310 nan 0.000 0.494 132 F N 3.210 123.195 119.950 0.058 0.000 2.499 132 F HA 0.195 4.722 4.527 0.000 0.000 0.353 132 F C 0.794 176.641 175.800 0.078 0.000 1.196 132 F CA -0.519 57.511 58.000 0.050 0.000 1.244 132 F CB -0.079 38.940 39.000 0.031 0.000 1.577 132 F HN 0.593 nan 8.300 nan 0.000 0.614 133 Q N 4.935 124.584 119.800 -0.250 0.000 2.388 133 Q HA 0.015 4.355 4.340 0.000 0.000 0.246 133 Q C 1.220 176.929 176.000 -0.484 0.000 1.246 133 Q CA -0.152 55.549 55.803 -0.170 0.000 0.895 133 Q CB 0.823 29.559 28.738 -0.004 0.000 1.510 133 Q HN 0.807 nan 8.270 nan 0.000 0.503 134 V N 3.959 123.577 119.914 -0.492 0.000 2.490 134 V HA -0.149 3.971 4.120 0.000 0.000 0.250 134 V C 0.089 176.007 176.094 -0.294 0.000 1.061 134 V CA 1.817 63.829 62.300 -0.480 0.000 1.064 134 V CB -0.204 31.572 31.823 -0.078 0.000 0.670 134 V HN 0.791 nan 8.190 nan 0.000 0.461 135 H N -2.846 116.154 119.070 -0.117 0.000 3.012 135 H HA 0.296 4.852 4.556 0.000 0.000 0.367 135 H C 0.983 176.296 175.328 -0.025 0.000 1.211 135 H CA -0.173 55.835 56.048 -0.067 0.000 1.139 135 H CB 2.039 31.766 29.762 -0.059 0.000 1.838 135 H HN -0.054 nan 8.280 nan 0.000 0.550 136 S N 1.187 116.988 115.700 0.168 0.000 2.402 136 S HA -0.222 4.248 4.470 0.000 0.000 0.233 136 S C 1.665 176.317 174.600 0.087 0.000 1.030 136 S CA 1.769 60.041 58.200 0.120 0.000 1.003 136 S CB 0.012 63.251 63.200 0.065 0.000 0.813 136 S HN 0.564 nan 8.310 nan 0.000 0.477 137 E N 0.821 120.998 120.200 -0.038 0.000 2.008 137 E HA -0.031 4.320 4.350 0.000 0.000 0.191 137 E C 0.605 176.965 176.600 -0.400 0.000 0.986 137 E CA 0.826 57.133 56.400 -0.155 0.000 0.807 137 E CB 0.001 29.604 29.700 -0.163 0.000 0.766 137 E HN 0.389 nan 8.360 nan 0.000 0.450 138 V N -0.316 119.409 119.914 -0.315 0.000 2.427 138 V HA 0.427 4.547 4.120 0.000 0.000 0.286 138 V C 0.212 176.118 176.094 -0.314 0.000 1.034 138 V CA -0.837 61.186 62.300 -0.461 0.000 0.893 138 V CB 0.655 32.362 31.823 -0.193 0.000 0.982 138 V HN 0.110 nan 8.190 nan 0.000 0.452 139 F N 3.054 123.013 119.950 0.015 0.000 2.465 139 F HA 0.962 5.489 4.527 0.000 0.000 0.200 139 F C 1.066 176.886 175.800 0.034 0.000 0.882 139 F CA -0.003 57.999 58.000 0.002 0.000 1.036 139 F CB 0.075 39.079 39.000 0.006 0.000 2.209 139 F HN 0.949 nan 8.300 nan 0.000 0.669 140 A N -0.626 122.377 122.820 0.305 0.000 3.168 140 A HA 0.676 4.996 4.320 0.000 0.000 0.286 140 A C -1.940 175.755 177.584 0.185 0.000 1.026 140 A CA -0.908 51.259 52.037 0.218 0.000 0.563 140 A CB 0.726 19.887 19.000 0.269 0.000 1.586 140 A HN 0.448 nan 8.150 nan 0.000 0.741 141 K N -0.809 119.687 120.400 0.161 0.000 2.550 141 K HA 0.681 5.001 4.320 0.000 0.000 0.252 141 K C -1.643 175.023 176.600 0.111 0.000 0.943 141 K CA -0.241 56.118 56.287 0.120 0.000 0.806 141 K CB 2.341 34.896 32.500 0.091 0.000 1.289 141 K HN 0.901 nan 8.250 nan 0.000 0.435 142 V N 3.538 123.514 119.914 0.104 0.000 3.087 142 V HA 0.611 4.731 4.120 0.000 0.000 0.306 142 V C -0.551 175.595 176.094 0.087 0.000 1.187 142 V CA -0.862 61.490 62.300 0.086 0.000 0.999 142 V CB 1.916 33.799 31.823 0.101 0.000 1.049 142 V HN 0.821 nan 8.190 nan 0.000 0.431 143 I N 0.481 121.094 120.570 0.071 0.000 3.660 143 I HA 1.019 5.190 4.170 0.000 0.000 0.287 143 I C -0.973 175.190 176.117 0.077 0.000 1.142 143 I CA -1.302 60.058 61.300 0.099 0.000 1.121 143 I CB 2.295 40.342 38.000 0.078 0.000 1.373 143 I HN 0.442 nan 8.210 nan 0.000 0.473 144 V N 0.656 120.635 119.914 0.109 0.000 2.901 144 V HA 0.259 4.379 4.120 0.000 0.000 0.260 144 V C -2.024 174.141 176.094 0.117 0.000 1.836 144 V CA -0.587 61.748 62.300 0.057 0.000 0.909 144 V CB 2.262 34.031 31.823 -0.089 0.000 1.378 144 V HN 0.942 nan 8.190 nan 0.000 0.442 145 N N 1.380 120.123 118.700 0.073 0.000 2.430 145 N HA 0.657 5.397 4.740 0.000 0.000 0.290 145 N C -1.037 174.513 175.510 0.067 0.000 1.063 145 N CA -0.430 52.668 53.050 0.080 0.000 0.883 145 N CB 2.310 40.829 38.487 0.053 0.000 1.465 145 N HN 0.464 nan 8.380 nan 0.000 0.493 146 V N 1.774 121.740 119.914 0.088 0.000 2.383 146 V HA 0.669 4.789 4.120 0.000 0.000 0.275 146 V C 0.396 176.532 176.094 0.071 0.000 1.036 146 V CA -0.428 61.919 62.300 0.078 0.000 0.889 146 V CB 0.558 32.441 31.823 0.100 0.000 0.985 146 V HN 0.414 nan 8.190 nan 0.000 0.459 147 V N 2.377 122.330 119.914 0.065 0.000 3.554 147 V HA 0.955 5.075 4.120 0.000 0.000 0.309 147 V C 0.287 176.426 176.094 0.076 0.000 1.435 147 V CA -0.276 62.063 62.300 0.064 0.000 0.978 147 V CB 1.214 33.063 31.823 0.044 0.000 1.144 147 V HN 0.962 nan 8.190 nan 0.000 0.479 148 A N -0.261 122.596 122.820 0.062 0.000 2.392 148 A HA 0.887 5.207 4.320 0.000 0.000 0.283 148 A C -0.434 177.164 177.584 0.024 0.000 1.197 148 A CA -0.383 51.690 52.037 0.061 0.000 0.895 148 A CB 1.124 20.171 19.000 0.079 0.000 1.400 148 A HN 0.903 nan 8.150 nan 0.000 0.461 149 E N 0.000 120.206 120.200 0.009 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 149 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440